5-(3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyridine-2-carbonitrile

• ChemBase编号: 606987
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)c2cnc(C#N)cc2)CCC1)CC
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC(C1)c1nn(c(=O)n1CC)CCN(C)C
• InChI: InChI=1S/C20H27N7O2/c1-4-26-18(23-27(20(26)29)11-10-24(2)3)16-6-5-9-25(14-16)19(28)15-7-8-17(12-21)22-13-15/h7-8,13,16H,4-6,9-11,14H2,1-3H3
• InChIKey: RTWVMJPFOWECDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyridine-2-carbonitrile
• IUPAC传统名: 5-(3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyridine-2-carbonitrile
• 别名: 5-[(3-{1-[2-(dimethylamino)ethyl]-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4972682
• LogD (pH = 7.4): 0.2710463
• Log P: 1.0108223
• 摩尔折射率: 109.4334 cm^3
• 极化性: 41.221313 Å^3
• 极化表面积: 96.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.74
• LOG S: -2.19
• 极化表面积: 100.05 Å^2
• 可自由旋转的化学键: 6